[Wien] testerror: Error in Parallel LAPW2

[L. D. Marks]

The problem you are having is that your Fermi level has not converged 
which is a "known" bug with gaussian smearing.  The relevant code
(fermig in SRC_lapw2/fermi.f) uses an algorithm which is OK, but is not 
formally garuenteed to converge. Use temperature smearing which employs a 
bisection algorithm which is garuenteed to converge. Alternatively, 
rewrite the gaussian code to use bisection......

On Fri, 13 Jan 2006, reza osaty wrote:

> Dear Jian;

  Did you check the leak charge from core sphere ?
I think on your calculation the leak charge is  inordinate near to zero !!
you can select a  adaptable RMF or separate energy between core and valence
  electrons .

Good luck
Reza

On 1/12/06, Jian ZHOU <jzhou at mail.edu.cn> wrote:
>
> Dear all,
>
> I recently doing a scf calculation of Au tube(sorry for this strange
> calculation...). But the following often occurs in the parallel
> calculation:
>
> in the lapw2.error :
>
> Error in LAPW2
> **  testerror: Error in Parallel LAPW2
>
> in the output2 file:
>   LATTICE                      = P
>   LATTICE CONSTANTS ARE        =   30.2356180  30.2356180  17.7634260
>   NUMBER OF ATOMS IN UNITCELL  =  16
>   MODE OF CALCULATION IS       = RELA
>   TYPE OF COORDINATES IN DSPLIT=
> reading recprlist from file
>   GAUSS-SMEARING WITH    0.00200 Ry
> FERMILEVEL NOT CONVERGED
>
> my machines file:
>
> granularity:1
> 3:ls01
> 3:ls01
> 3:ls02
> 3:ls02
> 3:ls03
> 3:ls03
> 3:ls04
> 2:ls04
>
>
> I searched in the maillist. Although some similar errors found, but I
> can not find a straightforward answer.
>
> This error sometimes occurs at the first iteration, sometimes occurs
> after some iterations.
>
> I am running wien2k_04 on a cluster, compiled with intel ifort and mkl
> lib. Since it is a metal, I use a Gaussian smearing(eval=0.002) instead
> of the default tetra method to calculate E_f. When I use the tetra
> method, I did not get this error, but it converge slowly(or sometime not
> converge at all). When I use the Gaussian smearing, it converge fast,
> but this error often occurs.
>
> Does anyone have idea about this problems?
>
> Thank you very much.
>
> regards,
>
> jian
>
>
>
>
>
>
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Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
-----------------------------------------------